CID 2736332

2-bromo-4-fluorophenyl isothiocyanate

Structural Information

Molecular Formula
C7H3BrFNS
SMILES
C1=CC(=C(C=C1F)Br)N=C=S
InChI
InChI=1S/C7H3BrFNS/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H
InChIKey
SSLVXFSUADEZBQ-UHFFFAOYSA-N
Compound name
2-bromo-4-fluoro-1-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

230.91536 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.922636 127.7
[M+Na]+ 253.904578 141.7
[M-H]- 229.908084 135.0
[M+NH4]+ 248.949183 150.8
[M+K]+ 269.878518 129.1
[M+H-H2O]+ 213.912620 127.2
[M+HCOO]- 275.913561 147.2
[M+CH3COO]- 289.929211 189.2
[M+Na-2H]- 251.890026 134.4
[M]+ 230.91481142 147.0
[M]- 230.91590858 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.